(2S)-2-(3,4-difluoroanilino)-2-fluoroacetic acid

C8H6F3NO2 — CID 87546638

IUPAC(2S)-2-(3,4-difluoroanilino)-2-fluoroacetic acid
SMILESO=C(O)[C@H](F)Nc1ccc(F)c(F)c1
InChIInChI=1S/C8H6F3NO2/c9-5-2-1-4(3-6(5)10)12-7(11)8(13)14/h1-3,7,12H,(H,13,14)/t7-/m1/s1
InChIKeyHLLRGHBQKANEIL-SSDOTTSWSA-N
MW205.13 g/mol
LogP1.76
Rot. Bonds3

About (2S)-2-(3,4-difluoroanilino)-2-fluoroacetic acid

(2S)-2-(3,4-difluoroanilino)-2-fluoroacetic acid (PubChem CID 87546638) has the molecular formula C8H6F3NO2 and a molecular weight of 205.13 g/mol. Its IUPAC name is (2S)-2-(3,4-difluoroanilino)-2-fluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-(3,4-difluoroanilino)-2-fluoroacetic acid
PubChem CID87546638
Molecular FormulaC8H6F3NO2
Molecular Weight205.13 g/mol
Exact Mass205.04
IUPAC Name(2S)-2-(3,4-difluoroanilino)-2-fluoroacetic acid
SMILESO=C(O)[C@H](F)Nc1ccc(F)c(F)c1
InChIInChI=1S/C8H6F3NO2/c9-5-2-1-4(3-6(5)10)12-7(11)8(13)14/h1-3,7,12H,(H,13,14)/t7-/m1/s1
InChIKeyHLLRGHBQKANEIL-SSDOTTSWSA-N
XLogP1.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.13
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-difluoroanilino)-2-phenylacetic acid
CID 70136310
3-(3,4-difluoroanilino)-N-(3,4-difluorophenyl)-4,4,4-trifluorobutanamide
CID 134104327
3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114896864
2-(3,4-difluoroanilino)-N-(3,4-difluorophenyl)propanamide
CID 51248549
2-(3,4-difluoroanilino)-N-phenylpropanamide
CID 43088769
4-(3,4-difluoroanilino)-2-methylbenzoic acid
CID 113399992
3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid
CID 79397954
2-[(3,4-difluoroanilino)methyl]butanedioic acid
CID 115144524
2-(4-fluoro-3-methylanilino)butanoic acid
CID 64670151
N,N'-bis(3,4-difluorophenyl)propanediamide
CID 108956967
CID 143868293
CID 143868293
2-(3,4-difluoroanilino)propan-1-ol
CID 130502592

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-difluoroanilino)-2-fluoroacetic acid?
The IUPAC name of (2S)-2-(3,4-difluoroanilino)-2-fluoroacetic acid (CID 87546638) is (2S)-2-(3,4-difluoroanilino)-2-fluoroacetic acid.
What is the SMILES notation for (2S)-2-(3,4-difluoroanilino)-2-fluoroacetic acid?
The canonical SMILES for (2S)-2-(3,4-difluoroanilino)-2-fluoroacetic acid is O=C(O)[C@H](F)Nc1ccc(F)c(F)c1.
What is the InChIKey of (2S)-2-(3,4-difluoroanilino)-2-fluoroacetic acid?
The InChIKey is HLLRGHBQKANEIL-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H6F3NO2/c9-5-2-1-4(3-6(5)10)12-7(11)8(13)14/h1-3,7,12H,(H,13,14)/t7-/m1/s1.
What are the key properties of (2S)-2-(3,4-difluoroanilino)-2-fluoroacetic acid?
(2S)-2-(3,4-difluoroanilino)-2-fluoroacetic acid has a molecular weight of 205.13 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-difluoroanilino)-2-fluoroacetic acid is sourced from PubChem (CID 87546638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).